data_MA2 # _chem_comp.id MA2 _chem_comp.name 4-S-methyl-4-thio-alpha-D-glucopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-S-methyl-4-thio-alpha-D-glucose; 4-S-methyl-4-thio-D-glucose; 4-S-methyl-4-thio-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-07-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 210.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MA2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1JFH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 MA2 4-S-methyl-4-thio-alpha-D-glucose PDB ? 2 MA2 4-S-methyl-4-thio-D-glucose PDB ? 3 MA2 4-S-methyl-4-thio-glucose PDB ? # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal MA2 C1 C1 C 0 1 N N S -7.763 41.728 20.939 -1.648 -0.055 -1.219 C1 MA2 1 MA2 C2 C2 C 0 1 N N R -8.700 40.523 20.840 -0.410 0.471 -1.947 C2 MA2 2 MA2 C3 C3 C 0 1 N N R -9.990 40.906 20.103 0.838 0.132 -1.125 C3 MA2 3 MA2 C4 C4 C 0 1 N N S -10.635 42.125 20.764 0.643 0.659 0.301 C4 MA2 4 MA2 C5 C5 C 0 1 N N R -9.603 43.257 20.802 -0.674 0.117 0.859 C5 MA2 5 MA2 C6 C6 C 0 1 N N N -10.112 44.521 21.470 -0.861 0.614 2.294 C6 MA2 6 MA2 C7 C7 C 0 1 N N N -11.711 42.803 18.201 1.784 -1.690 1.248 C7 MA2 7 MA2 O1 O1 O 0 1 N Y N -7.059 42.161 19.318 -1.528 -1.469 -1.044 O1 MA2 8 MA2 O2 O2 O 0 1 N N N -8.050 39.470 20.144 -0.316 -0.139 -3.236 O2 MA2 9 MA2 O3 O3 O 0 1 N N N -10.898 39.814 20.124 1.984 0.746 -1.717 O3 MA2 10 MA2 S4 S4 S 0 1 N N N -12.202 42.646 19.955 2.019 0.105 1.346 S4 MA2 11 MA2 O5 O5 O 0 1 N N N -8.444 42.824 21.534 -1.762 0.571 0.056 O5 MA2 12 MA2 O6 O6 O 0 1 N N N -10.533 44.263 22.801 -2.091 0.109 2.817 O6 MA2 13 MA2 H1 H1 H 0 1 N N N -6.902 41.457 21.594 -2.537 0.162 -1.810 H1 MA2 14 MA2 H2 H2 H 0 1 N N N -8.961 40.186 21.870 -0.487 1.552 -2.061 H2 MA2 15 MA2 H3 H3 H 0 1 N N N -9.739 41.158 19.046 0.975 -0.948 -1.097 H3 MA2 16 MA2 H4 H4 H 0 1 N N N -10.932 41.849 21.802 0.612 1.749 0.286 H4 MA2 17 MA2 H5 H5 H 0 1 N N N -9.369 43.495 19.738 -0.649 -0.971 0.853 H5 MA2 18 MA2 H61 H61 H 0 1 N N N -9.355 45.339 21.430 -0.033 0.264 2.911 H61 MA2 19 MA2 H62 H62 H 0 1 N N N -10.918 45.005 20.871 -0.883 1.704 2.301 H62 MA2 20 MA2 H71 H71 H 0 1 N N N -12.661 43.118 17.710 2.562 -2.190 1.827 H71 MA2 21 MA2 H72 H72 H 0 1 N N N -10.842 43.476 18.016 0.806 -1.951 1.653 H72 MA2 22 MA2 H73 H73 H 0 1 N N N -11.238 41.892 17.763 1.844 -2.009 0.208 H73 MA2 23 MA2 HO1 HO1 H 0 1 N Y N -6.477 42.909 19.379 -2.328 -1.762 -0.587 HO1 MA2 24 MA2 HO2 HO2 H 0 1 N Y N -8.631 38.721 20.082 -1.123 0.095 -3.715 HO2 MA2 25 MA2 HO3 HO3 H 0 1 N Y N -11.696 40.051 19.667 2.058 0.392 -2.614 HO3 MA2 26 MA2 HO6 HO6 H 0 1 N Y N -10.851 45.054 23.219 -2.170 0.445 3.720 HO6 MA2 27 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MA2 C1 C2 SING N N 1 MA2 C1 O1 SING N N 2 MA2 C1 O5 SING N N 3 MA2 C1 H1 SING N N 4 MA2 C2 C3 SING N N 5 MA2 C2 O2 SING N N 6 MA2 C2 H2 SING N N 7 MA2 C3 C4 SING N N 8 MA2 C3 O3 SING N N 9 MA2 C3 H3 SING N N 10 MA2 C4 C5 SING N N 11 MA2 C4 S4 SING N N 12 MA2 C4 H4 SING N N 13 MA2 C5 C6 SING N N 14 MA2 C5 O5 SING N N 15 MA2 C5 H5 SING N N 16 MA2 C6 O6 SING N N 17 MA2 C6 H61 SING N N 18 MA2 C6 H62 SING N N 19 MA2 C7 S4 SING N N 20 MA2 C7 H71 SING N N 21 MA2 C7 H72 SING N N 22 MA2 C7 H73 SING N N 23 MA2 O1 HO1 SING N N 24 MA2 O2 HO2 SING N N 25 MA2 O3 HO3 SING N N 26 MA2 O6 HO6 SING N N 27 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MA2 SMILES ACDLabs 10.04 "OC1C(SC)C(OC(O)C1O)CO" MA2 SMILES_CANONICAL CACTVS 3.341 "CS[C@@H]1[C@@H](CO)O[C@H](O)[C@H](O)[C@H]1O" MA2 SMILES CACTVS 3.341 "CS[CH]1[CH](CO)O[CH](O)[CH](O)[CH]1O" MA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CS[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)CO" MA2 SMILES "OpenEye OEToolkits" 1.5.0 "CSC1C(OC(C(C1O)O)O)CO" MA2 InChI InChI 1.03 "InChI=1S/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1" MA2 InChIKey InChI 1.03 UYUQSQYXZFSOEM-GKHCUFPYSA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier MA2 "SYSTEMATIC NAME" ACDLabs 10.04 4-S-methyl-4-thio-alpha-D-glucopyranose MA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methylsulfanyl-oxane-2,3,4-triol" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support MA2 "CARBOHYDRATE ISOMER" D PDB ? MA2 "CARBOHYDRATE RING" pyranose PDB ? MA2 "CARBOHYDRATE ANOMER" alpha PDB ? MA2 "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MA2 "Create component" 1999-07-08 EBI MA2 "Modify descriptor" 2011-06-04 RCSB MA2 "Other modification" 2020-07-03 RCSB MA2 "Modify synonyms" 2020-07-17 RCSB MA2 "Modify linking type" 2020-07-17 RCSB MA2 "Modify leaving atom flag" 2020-07-17 RCSB ##